(2S)-2-[[(2S)-2-(1H-indol-2-ylcarbamoyl)-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid

C22H28N4O5 — CID 171476691

IUPAC(2S)-2-[[(2S)-2-(1H-indol-2-ylcarbamoyl)-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid
SMILESCC(C)CC(C(=O)Nc1cc2ccccc2[nH]1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)O
InChIInChI=1S/C22H28N4O5/c1-12(2)9-15(21(29)26-18-11-13-5-3-4-6-16(13)24-18)20(28)25-17(22(30)31)10-14-7-8-23-19(14)27/h3-6,11-12,14-15,17,24H,7-10H2,1-2H3,(H,23,27)(H,25,28)(H,26,29)(H,30,31)/t14-,15?,17-/m0/s1
InChIKeyQHZVVVDMVPUQSM-AYWPPYMVSA-N
MW428.49 g/mol
LogP1.86
Rot. Bonds9

About (2S)-2-[[(2S)-2-(1H-indol-2-ylcarbamoyl)-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid

(2S)-2-[[(2S)-2-(1H-indol-2-ylcarbamoyl)-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid (PubChem CID 171476691) has the molecular formula C22H28N4O5 and a molecular weight of 428.49 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(1H-indol-2-ylcarbamoyl)-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-(1H-indol-2-ylcarbamoyl)-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid
PubChem CID171476691
Molecular FormulaC22H28N4O5
Molecular Weight428.49 g/mol
Exact Mass428.21
IUPAC Name(2S)-2-[[(2S)-2-(1H-indol-2-ylcarbamoyl)-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid
SMILESCC(C)CC(C(=O)Nc1cc2ccccc2[nH]1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)O
InChIInChI=1S/C22H28N4O5/c1-12(2)9-15(21(29)26-18-11-13-5-3-4-6-16(13)24-18)20(28)25-17(22(30)31)10-14-7-8-23-19(14)27/h3-6,11-12,14-15,17,24H,7-10H2,1-2H3,(H,23,27)(H,25,28)(H,26,29)(H,30,31)/t14-,15?,17-/m0/s1
InChIKeyQHZVVVDMVPUQSM-AYWPPYMVSA-N
XLogP1.86
TPSA140.39 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 51.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2S)-2-(1H-indol-2-ylcarbamoyl)-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2S)-1-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide;ethane
CID 166156990
(2S)-2-[[(2S)-2-[[(2S)-2-(1H-indole-2-carbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid
CID 146037596
N-[(1S)-2-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-cyclopropyl-2-oxoethyl]-1H-indole-2-carboxamide
CID 166156911
(2S)-4-methyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2-[(2-oxo-1H-quinolin-3-yl)amino]pentanamide
CID 166170696
(2S)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid
CID 156847051
N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]-1H-indole-2-carboxamide
CID 146672918
N-[(2S)-1-[[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
CID 166684825
N-[(2S)-1-[2-(2-chloroacetyl)-2-[(2-oxopyrrolidin-3-yl)methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
CID 162680131
N-[(2R)-1-[2-(2-chloroacetyl)-2-[[(3S)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
CID 162739148
7-chloro-N-[(2S)-1-[[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
CID 170431518
N-[4-methyl-1-[[1-(methylideneamino)-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide
CID 166749433
N-[(2S)-4-methyl-1-[[(2S)-1-nitroso-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide
CID 162466359

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-(1H-indol-2-ylcarbamoyl)-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-(1H-indol-2-ylcarbamoyl)-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid (CID 171476691) is (2S)-2-[[(2S)-2-(1H-indol-2-ylcarbamoyl)-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-(1H-indol-2-ylcarbamoyl)-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-(1H-indol-2-ylcarbamoyl)-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid is CC(C)CC(C(=O)Nc1cc2ccccc2[nH]1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-(1H-indol-2-ylcarbamoyl)-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid?
The InChIKey is QHZVVVDMVPUQSM-AYWPPYMVSA-N. The full InChI is InChI=1S/C22H28N4O5/c1-12(2)9-15(21(29)26-18-11-13-5-3-4-6-16(13)24-18)20(28)25-17(22(30)31)10-14-7-8-23-19(14)27/h3-6,11-12,14-15,17,24H,7-10H2,1-2H3,(H,23,27)(H,25,28)(H,26,29)(H,30,31)/t14-,15?,17-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-(1H-indol-2-ylcarbamoyl)-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid?
(2S)-2-[[(2S)-2-(1H-indol-2-ylcarbamoyl)-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid has a molecular weight of 428.49 g/mol, XLogP of 1.86, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-(1H-indol-2-ylcarbamoyl)-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid is sourced from PubChem (CID 171476691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).